(15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C21H19NO3 — CID 802634

IUPAC(15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(CCO)C(=O)[C@@H]12
InChIInChI=1S/C21H19NO3/c1-21-14-8-4-2-6-12(14)16(13-7-3-5-9-15(13)21)17-18(21)20(25)22(10-11-23)19(17)24/h2-9,16-18,23H,10-11H2,1H3/t16?,17-,18-,21?/m1/s1
InChIKeyVDKUXQOAHQIJQI-BKVYSMKUSA-N
MW333.39 g/mol
LogP2.05
Rot. Bonds2

About (15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 802634) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID802634
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name(15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(CCO)C(=O)[C@@H]12
InChIInChI=1S/C21H19NO3/c1-21-14-8-4-2-6-12(14)16(13-7-3-5-9-15(13)21)17-18(21)20(25)22(10-11-23)19(17)24/h2-9,16-18,23H,10-11H2,1H3/t16?,17-,18-,21?/m1/s1
InChIKeyVDKUXQOAHQIJQI-BKVYSMKUSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

(15S,19S)-1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035184
(15S,19R)-1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035185
(15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102014572
(15R,19R)-1,17-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7316799
(15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1036690
17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 14912119
(15R,19S)-17-(3-hydroxypropyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2296057
3-(2-hydroxyethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836115
(15R,19S)-1-chloro-17-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7316730
17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2873095
(15S,19R)-17-(4-acetylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40511414
4-[(15R,19S)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 7039997

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 802634) is (15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(CCO)C(=O)[C@@H]12.
What is the InChIKey of (15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is VDKUXQOAHQIJQI-BKVYSMKUSA-N. The full InChI is InChI=1S/C21H19NO3/c1-21-14-8-4-2-6-12(14)16(13-7-3-5-9-15(13)21)17-18(21)20(25)22(10-11-23)19(17)24/h2-9,16-18,23H,10-11H2,1H3/t16?,17-,18-,21?/m1/s1.
What are the key properties of (15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 333.39 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 802634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).